Modeling the Structural Basis of Human CCR5 Chemokine Receptor Function: From Homology Model Building and Molecular Dynamics Validation to Agonist and Antagonist Docking

Alessandra Fano Antonio Carrieri 1, * David Ritchie 2
* Auteur correspondant
1 Dipartimento Farmaco-Chimico
2 Department of Computing Science
Abstract : This article describes the construction and validation of a three-dimensional model of the human CCR5 receptor using a homology-based approach starting from the X-ray structure of the bovine rhodopsin receptor. The reliability of the model is assessed through molecular dynamics and docking simulations using both natural agonists and a synthetic antagonist. Some important structural and functional features of the receptor cavity and the extracellular loops are identified, in agreement with data available from site-directed mutagenesis. The results of this study help to explain the structural basis for the recognition, activation, and inhibition processes of CCR5 and may provide fresh insights for the design of HIV-1 entry blockers.
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Article dans une revue
Journal of Chemical Information and Modeling, American Chemical Society, 2006, 46 (3), pp.1223-1235. 〈10.1021/ci050490k〉
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https://hal.inria.fr/inria-00434269
Contributeur : David Ritchie <>
Soumis le : samedi 21 novembre 2009 - 16:33:09
Dernière modification le : mardi 28 novembre 2017 - 15:18:04

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Alessandra Fano, Antonio Carrieri, David Ritchie. Modeling the Structural Basis of Human CCR5 Chemokine Receptor Function: From Homology Model Building and Molecular Dynamics Validation to Agonist and Antagonist Docking. Journal of Chemical Information and Modeling, American Chemical Society, 2006, 46 (3), pp.1223-1235. 〈10.1021/ci050490k〉. 〈inria-00434269〉

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